(E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol

C14H29NS — CID 107871734

IUPAC(E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol
SMILESCC(C)CCN(C/C=C/CS)CCC(C)C
InChIInChI=1S/C14H29NS/c1-13(2)7-10-15(9-5-6-12-16)11-8-14(3)4/h5-6,13-14,16H,7-12H2,1-4H3/b6-5+
InChIKeyNZUHWRJDAQLCOL-AATRIKPKSA-N
MW243.46 g/mol
LogP3.87
Rot. Bonds9

About (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol

(E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol (PubChem CID 107871734) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol
PubChem CID107871734
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name(E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol
SMILESCC(C)CCN(C/C=C/CS)CCC(C)C
InChIInChI=1S/C14H29NS/c1-13(2)7-10-15(9-5-6-12-16)11-8-14(3)4/h5-6,13-14,16H,7-12H2,1-4H3/b6-5+
InChIKeyNZUHWRJDAQLCOL-AATRIKPKSA-N
XLogP3.87
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol
CID 107766542
N-ethyl-3-methyl-N-propylbutan-1-amine
CID 89085287
N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine
CID 77110690
N-(isocyanomethyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 58574446
3-[3-hydroxypropyl(3-methylbutyl)amino]propan-1-ol
CID 139910076
ethane;methanamine;N,N,3-trimethylbutan-1-amine
CID 143170086
17-methyl-N,N-bis(prop-2-enyl)octadecan-1-amine
CID 153323373
6-[bis(3-methylbutyl)amino]hexan-3-ol
CID 107870897
N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine
CID 78996930
N-heptyl-N-(3-methylbutyl)heptan-1-amine
CID 139723381
N-(3-methylbutyl)-N-octadecyloctadecan-1-amine
CID 139724073
N-butyl-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 58574228

Frequently Asked Questions

What is the IUPAC name of (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol?
The IUPAC name of (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol (CID 107871734) is (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol?
The canonical SMILES for (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol is CC(C)CCN(C/C=C/CS)CCC(C)C.
What is the InChIKey of (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol?
The InChIKey is NZUHWRJDAQLCOL-AATRIKPKSA-N. The full InChI is InChI=1S/C14H29NS/c1-13(2)7-10-15(9-5-6-12-16)11-8-14(3)4/h5-6,13-14,16H,7-12H2,1-4H3/b6-5+.
What are the key properties of (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol?
(E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol has a molecular weight of 243.46 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[bis(3-methylbutyl)amino]but-2-ene-1-thiol is sourced from PubChem (CID 107871734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).